Compound Detail

CHEMBL4572352

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O=C1O[C@H]([C@@H](O)Cn2cc(CNS(=O)(=O)c3ccc(Cl)cc3)nn2)C(OCc2ccccc2)=C1OCc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4572352
Phase	Preclinical
Structure Type	MOL
InChI Key	NYHNLLYTHHZUOZ-IZZNHLLZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

611.1

MW (Da)

3.34

ALogP

HBA

HBD

141.9

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 7.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HFF CHEMBL614071	IC50	7.7	7.7	20.0	1
A549 CHEMBL392	IC50	5.54	5.54	2870.0	1
MCF7 CHEMBL387	IC50	5.38	5.38	4170.0	1
HepG2 CHEMBL395	IC50	5.12	5.12	7510.0	1
HCT-116 CHEMBL394	IC50	5.08	5.08	8380.0	1
HeLa CHEMBL399	IC50	4.87	4.87	13630.0	1
SW-620 CHEMBL612262	IC50	4.75	4.75	18000.0	1
CFPAC-1 CHEMBL613506	IC50	4.41	4.41	38870.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HFF	IC50	=	20.0	nM	7.7	Cytotoxicity against human HFF cells assessed as reduction in cell viability inc...	31586832
A549	IC50	=	2870.0	nM	5.54	Antiproliferative activity against human A549 cells assessed as reduction in cel...	31586832
MCF7	IC50	=	4170.0	nM	5.38	Antiproliferative activity against human MCF7 cells assessed as reduction in cel...	31586832
HepG2	IC50	=	7510.0	nM	5.12	Antiproliferative activity against human HepG2 cells assessed as reduction in ce...	31586832
HCT-116	IC50	=	8380.0	nM	5.08	Antiproliferative activity against human HCT116cells assessed as reduction in ce...	31586832
HeLa	IC50	=	13630.0	nM	4.87	Antiproliferative activity against human HeLa cells assessed as reduction in cel...	31586832
SW-620	IC50	=	18000.0	nM	4.75	Antiproliferative activity against human SW620 cells assessed as reduction in ce...	31586832
CFPAC-1	IC50	=	38870.0	nM	4.41	Antiproliferative activity against human CFPAC-1 cells assessed as reduction in ...	31586832

PubMed	DOI	Target Context	# Activities
31586832	10.1016/j.ejmech.2019.111739	HFF	1
31586832	10.1016/j.ejmech.2019.111739	SW-620	1
31586832	10.1016/j.ejmech.2019.111739	MCF7	1
31586832	10.1016/j.ejmech.2019.111739	HepG2	1
31586832	10.1016/j.ejmech.2019.111739	HeLa	1
31586832	10.1016/j.ejmech.2019.111739	HCT-116	1
31586832	10.1016/j.ejmech.2019.111739	CFPAC-1	1
31586832	10.1016/j.ejmech.2019.111739	A549	1

Data from ChEMBL 36 via Core Engine